ACCESSION: MSBNK-BAFG-CSL23111014101
RECORD_TITLE: Resorcinol bis(diphenyl phosphate); LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Resorcinol bis(diphenyl phosphate)
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C30H24O8P2
CH$EXACT_MASS: 574.0946
CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC5=CC=CC=C5
CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H
CH$LINK: CAS 57583-54-7
CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.87 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 575.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0v00-1960000000-e2c59165c888de67f460
PK$NUM_PEAK: 158
PK$PEAK: m/z int. rel.int.
  39.0233 0.5 11
  46.9682 0.6 13
  50.015 1.6 36
  51.0231 8 180
  63.0225 0.8 18
  65.0388 2.2 49
  74.0146 1.1 24
  75.0223 1 22
  77.0389 27.8 628
  81.0336 0.9 20
  87.023 0.4 9
  89.0386 1.5 33
  91.0542 0.9 20
  92.0249 0.9 20
  94.0405 0.5 11
  95.0493 1.7 38
  98.0148 0.5 11
  99.0229 1.2 27
  101.0386 0.9 20
  102.0465 2.8 63
  103.0548 0.7 15
  105.0441 1 22
  107.0036 0.5 11
  109.0274 0.5 11
  114.0467 1.2 27
  115.0546 23.6 533
  121.0214 0.8 18
  125.0389 2.6 58
  126.047 2 45
  127.0548 4.6 103
  128.0625 10.3 232
  129.0705 1 22
  130.0416 1.5 33
  131.0499 1.4 31
  133.0205 2.7 61
  138.0481 0.9 20
  138.9953 1.8 40
  139.055 21.3 481
  140.063 3.8 85
  141.0707 8.8 198
  145.0199 1.1 24
  146.0285 0.5 11
  147.0355 0.8 18
  149.0163 1.1 24
  149.0394 1.8 40
  150.0471 16.4 370
  151.0546 16.3 368
  152.0628 44.2 999
  153.0715 2.8 63
  154.0797 0.6 13
  154.9908 1.3 29
  155.0522 4.2 94
  156.0576 3.1 70
  157.0208 3.2 72
  157.0656 1.6 36
  159.0374 1.7 38
  163.0546 0.8 18
  164.0638 0.5 11
  165.071 2.4 54
  167.0501 1.6 36
  168.058 26.9 607
  169.0648 2.5 56
  170.0722 0.7 15
  173.0166 2.1 47
  174.0237 0.4 9
  175.0187 1 22
  175.0313 1.6 36
  176.0619 1.5 33
  177.0113 5.6 126
  178.0794 3.2 72
  179.0616 1.5 33
  183.0444 1.9 42
  184.0528 8.2 185
  185.0167 0.5 11
  186.0244 1 22
  187.032 2.4 54
  187.0544 1.2 27
  188.0622 1.4 31
  189.0132 0.7 15
  189.0708 9.5 214
  190.0781 1.7 38
  191.0873 2.4 54
  200.0629 5.3 119
  201.0717 3.5 79
  202.079 13.6 307
  203.026 3.1 70
  203.0875 2.1 47
  204.0943 0.6 13
  205.006 4.4 99
  205.0656 2.1 47
  207.0377 1.7 38
  207.0826 0.9 20
  211.0567 0.4 9
  213.0113 1.4 31
  213.0713 6.8 153
  214.0802 2.5 56
  215.0284 4.7 106
  215.0603 0.6 13
  215.0872 14.3 323
  216.0948 1 22
  217.0669 0.7 15
  218.0745 4.6 103
  220.0458 0.7 15
  222.0095 5 113
  223.0166 2.8 63
  223.0548 1 22
  224.0636 7 158
  225.0714 8.8 198
  226.0795 27.3 617
  227.0884 3.2 72
  228.0941 2.8 63
  229.0073 2.2 49
  229.0669 1.2 27
  231.0227 3.9 88
  231.0817 3.3 74
  232.0438 0.5 11
  232.0913 0.9 20
  233.0535 1.9 42
  234.0705 1.6 36
  234.9574 0.5 11
  236.9773 0.5 11
  239.0933 0.7 15
  242.074 6.3 142
  243.0805 1.6 36
  244.0487 0.5 11
  244.0901 2.4 54
  247.0169 0.6 13
  248.0246 0.6 13
  249.0445 1.6 36
  250.0795 0.6 13
  251.0524 0.8 18
  253.0429 0.7 15
  258.0691 1.2 27
  259.0763 0.8 18
  260.041 2.8 63
  260.0861 1.4 31
  261.0476 1 22
  263.0252 0.9 20
  263.0844 1.1 24
  265.1101 0.8 18
  274.0812 0.7 15
  276.0948 3.1 70
  278.1141 0.4 9
  287.0889 1.4 31
  289.0432 0.7 15
  289.1045 3 67
  291.1173 0.8 18
  292.9811 0.7 15
  298.0787 1.1 24
  299.086 0.6 13
  300.0955 5.3 119
  301.1109 1.2 27
  302.111 1.5 33
  305.0978 0.5 11
  307.0662 0.5 11
  309.0362 1.1 24
  316.096 0.8 18
  318.1137 0.5 11
//
